Table 1.
Statistics for data collection and refinement
| Statistic | XDH | XO | XDH
|
|
|---|---|---|---|---|
| Fe-edge | Fe-peak | |||
| d-Spacing, Å | 25–2.1 | 25–2.5 | 25–4.0 | 25–4.0 |
| Wavelength | 0.9790 | 1.0000 | 1.7419 | 1.7338 |
| No. of unique reflections* (free) | 154,198 (7,710) | 51,300 (4,651) | 25,562 | 26,217 |
| Completeness, % | 87.3 | 97.9 | 97.4 | 99.7 |
| I/σ(I) | 12.0 | 16.5 | 13.8 | 21.3 |
| Rcryst* (Rfree)† | 19.8 (23.8) | 21.2 (27.5) | ||
| Deviations in bond lengths, Å | 0.010 | 0.013 | ||
| Deviations in bond angles, ° | 1.3 | 1.4 | ||
| Average B-value, Å2 | 18.8 | 37.1 | ||
| No. of nonhydrogen atoms | 22,372 | 10,109 | ||
| Waters | 2,049 | 597 | ||
*
Rcryst = Σhkl |Fobs − Fcalc|/Fobs, where Fobs and Fcalc are the observed and the calculated structure factors, respectively, and the summation is over the reflections used for model refinement.
†
Rfree as for Rcryst except summed only over the reflections not used for model refinement (5.0% for XDH and 9.1% for XO).